3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide

C21H15N3O2S2 — CID 46419795

IUPAC3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide
SMILESO=C(CCn1cnc2sccc2c1=O)Nc1cccc(C#Cc2cccs2)c1
InChIInChI=1S/C21H15N3O2S2/c25-19(8-10-24-14-22-20-18(21(24)26)9-12-28-20)23-16-4-1-3-15(13-16)6-7-17-5-2-11-27-17/h1-5,9,11-14H,8,10H2,(H,23,25)
InChIKeyYCOKTUBSNVBGAZ-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.95
Rot. Bonds4

About 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide

3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide (PubChem CID 46419795) has the molecular formula C21H15N3O2S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide
PubChem CID46419795
Molecular FormulaC21H15N3O2S2
Molecular Weight405.50 g/mol
Exact Mass405.06
IUPAC Name3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide
SMILESO=C(CCn1cnc2sccc2c1=O)Nc1cccc(C#Cc2cccs2)c1
InChIInChI=1S/C21H15N3O2S2/c25-19(8-10-24-14-22-20-18(21(24)26)9-12-28-20)23-16-4-1-3-15(13-16)6-7-17-5-2-11-27-17/h1-5,9,11-14H,8,10H2,(H,23,25)
InChIKeyYCOKTUBSNVBGAZ-UHFFFAOYSA-N
XLogP3.95
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide
CID 46543664
3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 24592722
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanamide
CID 55976071
3-methyl-N-[4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide
CID 33030651
N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 38627107
4-methyl-N-[3-[[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]methyl]phenyl]benzamide
CID 55899658
N-[3-(oxolan-2-ylmethoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 46449165
N-[4-(4-bromophenoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 24594960
N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 29493828
N-(5-methyl-1,3-thiazol-2-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 51310536
N-(3-methoxy-1-methylpyrazol-5-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 154781264
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2,4,6-trimethyl-3-pyridinyl)propanamide
CID 78859797

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide?
The IUPAC name of 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide (CID 46419795) is 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide.
What is the SMILES notation for 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide?
The canonical SMILES for 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide is O=C(CCn1cnc2sccc2c1=O)Nc1cccc(C#Cc2cccs2)c1.
What is the InChIKey of 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide?
The InChIKey is YCOKTUBSNVBGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2S2/c25-19(8-10-24-14-22-20-18(21(24)26)9-12-28-20)23-16-4-1-3-15(13-16)6-7-17-5-2-11-27-17/h1-5,9,11-14H,8,10H2,(H,23,25).
What are the key properties of 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide?
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide has a molecular weight of 405.50 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide is sourced from PubChem (CID 46419795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).